ContaminantDB: Yucalexin P15

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:52:38 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030413

Identification

Common Name

Yucalexin P15

Class

Small Molecule

Description

Yucalexin P15 is found in root vegetables. Yucalexin P15 is a constituent of cassava roots (Manihot esculenta).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₄

Average Molecular Mass

330.418 g/mol

Monoisotopic Mass

330.183 g/mol

CAS Registry Number

119626-52-7

IUPAC Name

(2S,4aR,7R,8S,10aS)-7-ethenyl-2,8-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,6,7,8,10,10a-decahydrophenanthrene-3,6-dione

Traditional Name

(2S,4aR,7R,8S,10aS)-7-ethenyl-2,8-dihydroxy-1,1,4a,7-tetramethyl-4,8,10,10a-tetrahydro-2H-phenanthrene-3,6-dione

SMILES

CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC=C1[C@H](O)[C@@](C)(C=C)C(=O)C=C21

InChI Identifier

InChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/m1/s1

InChI Key

WNHOOXVMGONUHL-XUMBOQAASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pimarane diterpenoid
Phenanthrene
Hydrophenanthrene
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.19	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.48 m³·mol⁻¹	ChemAxon
Polarizability	35.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0392000000-401388e773f8bfcb5e84	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-05x9-3038900000-9b61299762b9a227b987	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0029000000-695321d8c80ad243f9f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0il1-2489000000-c0df932e7e0ef555aa5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9110000000-f1f788b8df8eac004a9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-6d0efd097b4f1decbc67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1029000000-0ad08e2f86c71df53291	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0j4i-7095000000-48ab628297d4f10b5d4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0029000000-3d78dbdb586677c5f51a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0292-1193000000-e14a2aa90eb2c01fe5b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-4392000000-78df5b98d7d05202d1d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-f547833d1942b8c5fe90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0049000000-8482b386186c9b6f950d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-1093000000-6be2e8889c9ec8ebdb97	Spectrum